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Cr2H6OsPd

Alexandria ALEX

Alex-ID: agm007189545 · Space group: P-1 (#2)

Basic Information

Formula
Cr2H6OsPd
Alex-ID
agm007189545
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
85.72
ų
Cell a
4.4327
Å
Cell b
4.5867
Å
Cell c
5.5333
Å
α angle
115.53
°
β angle
65.57
°
γ angle
119.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2H6OsPd
Cr
2.00 · 20.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
0.1165
eV/atom
Corrected total energy
-53.9425
eV
Raw total energy
-53.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.4377
Total magnetisation
6.0819
μB

Additional Information

Prototype ID

ABC2D6_1485_spg12

Decomposition

H4Pd CrH Os

Computed at

2024-03-05 14:32:49.890899

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007189545).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007189545
data_agm007189545
_cell_length_a     4.43268
_cell_length_b     4.58670
_cell_length_c     5.53333
_cell_angle_alpha  115.53431
_cell_angle_beta   65.56934
_cell_angle_gamma  119.04307
_cell_volume       85.71870
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.37339 0.09313 0.34689 1.00000
  Cr2 Cr 0.62661 0.90687 0.65311 1.00000
  H1 H 0.43876 0.67354 0.31052 1.00000
  H2 H 0.08063 0.31695 0.67150 1.00000
  H3 H 0.56124 0.32646 0.68948 1.00000
  H4 H 0.27090 0.82962 0.98581 1.00000
  H5 H 0.91937 0.68305 0.32850 1.00000
  H6 H 0.72910 0.17038 0.01419 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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